Chlorine in PDB 7jhw: The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site

Enzymatic activity of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site

All present enzymatic activity of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site:
4.2.1.20;

Protein crystallography data

The structure of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site, PDB code: 7jhw was solved by E.Hilario, L.J.Mueller, M.F.Dunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.44 / 1.65
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 181.359, 58.4, 67.15, 90, 94.31, 90
R / Rfree (%) 17.6 / 21.7

Other elements in 7jhw:

The structure of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site also contains other interesting chemical elements:

Caesium (Cs) 4 atoms
Fluorine (F) 3 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site (pdb code 7jhw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site, PDB code: 7jhw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 7jhw

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Chlorine binding site 1 out of 12 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl310

b:36.6
occ:1.00
 O A:HOH636 2.9 35.4 1.0
O A:HOH562 3.3 22.4 1.0
O A:HOH514 3.7 25.6 1.0
O A:HOH512 3.7 20.5 1.0
CD1 A:PHE114 3.9 14.1 1.0
O A:HOH430 4.1 24.9 1.0
O A:HOH516 4.1 32.4 1.0
CE2 A:PHE82 4.2 25.8 1.0
O B:HOH579 4.2 18.3 1.0
CE1 A:PHE114 4.4 12.6 1.0
O A:HOH670 4.4 21.6 1.0
CD2 A:PHE82 4.6 23.2 1.0
O A:HOH594 4.6 34.4 1.0
O A:LEU105 4.6 12.9 1.0
CG A:PHE114 4.9 13.9 1.0
CZ A:PHE82 5.0 22.8 1.0

Chlorine binding site 2 out of 12 in 7jhw

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Chlorine binding site 2 out of 12 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl311

b:45.5
occ:1.00
 O A:HOH694 3.2 39.5 1.0
O A:HOH583 3.6 40.4 1.0
NH1 A:ARG140 3.7 19.6 1.0
NH2 A:ARG140 3.8 21.7 1.0
OH A:TYR169 3.8 29.0 1.0
CZ A:ARG140 4.2 21.0 1.0
O A:HOH551 4.3 22.9 1.0
CZ A:TYR169 4.5 26.7 1.0
O A:HOH534 4.6 29.0 1.0
O A:VAL133 4.8 15.6 0.7
CE2 A:TYR169 4.8 26.8 1.0
O A:VAL133 4.8 15.7 0.3
CB A:ALA137 4.9 16.0 1.0

Chlorine binding site 3 out of 12 in 7jhw

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Chlorine binding site 3 out of 12 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl312

b:21.3
occ:1.00
 O A:HOH602 2.9 47.3 1.0
O A:ALA167 3.0 20.2 1.0
O A:GLY170 3.1 24.6 1.0
O A:HIS204 3.6 17.4 1.0
O A:HOH482 3.9 22.4 0.7
O A:HOH463 4.0 31.0 1.0
N A:ALA206 4.1 17.6 1.0
C A:GLY170 4.2 21.1 1.0
NH2 A:ARG171 4.2 25.5 1.0
C A:ALA167 4.2 18.8 1.0
O A:SER168 4.3 23.0 1.0
C A:ALA205 4.4 18.0 1.0
CD A:ARG171 4.5 24.9 1.0
CA A:ALA205 4.5 17.5 1.0
C A:HIS204 4.7 16.6 1.0
C A:SER168 4.7 21.1 1.0
CZ A:ARG171 4.9 25.7 1.0
CA A:ALA206 4.9 17.1 1.0
N A:GLY170 4.9 20.9 1.0
CA A:SER168 5.0 21.5 1.0
NE A:ARG171 5.0 26.0 1.0
CA A:ARG171 5.0 19.1 1.0
CB A:ALA206 5.0 16.6 1.0

Chlorine binding site 4 out of 12 in 7jhw

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Chlorine binding site 4 out of 12 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl417

b:49.6
occ:1.00
 O B:HOH627 3.1 29.5 0.5
O B:HOH774 3.5 20.0 1.0
O B:GLY274 3.5 14.8 1.0
C B:GLY274 4.1 13.3 1.0
CA B:ARG275 4.2 13.3 0.6
O B:LEU271 4.2 12.7 1.0
CA B:ARG275 4.2 13.3 0.5
N B:VAL276 4.3 13.2 1.0
N B:ARG275 4.4 13.4 0.5
N B:ARG275 4.4 13.4 0.6
CG2 B:VAL276 4.5 16.0 1.0
O B:PRO270 4.5 12.5 1.0
C B:ARG275 4.6 13.2 0.6
O B:HOH1009 4.6 29.6 1.0
C B:ARG275 4.7 13.4 0.5
O B:HOH879 4.8 18.5 1.0
CB B:PRO285 4.9 11.8 1.0
N B:GLY274 4.9 14.7 1.0
O B:HOH548 4.9 34.5 1.0

Chlorine binding site 5 out of 12 in 7jhw

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Chlorine binding site 5 out of 12 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl418

b:50.0
occ:1.00
 O B:ARG150 3.8 13.8 1.0
C B:ARG150 4.0 13.5 1.0
CA B:LEU151 4.0 12.9 1.0
N B:LEU151 4.1 12.1 1.0
CD2 B:LEU151 4.1 13.2 1.0
CE1 B:PHE147 4.4 17.9 1.0
CB B:ARG150 4.5 15.9 1.0
CG B:LEU151 4.6 14.1 1.0
O B:HOH613 4.8 17.0 1.0
CA B:ARG150 4.8 13.3 1.0
CZ B:PHE147 4.9 18.6 1.0
CB B:LEU151 4.9 12.8 1.0

Chlorine binding site 6 out of 12 in 7jhw

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Chlorine binding site 6 out of 12 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl419

b:56.9
occ:1.00
 C B:LEU128 4.0 15.1 1.0
N B:LYS129 4.0 14.3 1.0
O B:GLY127 4.0 17.2 1.0
O B:LEU128 4.1 14.7 1.0
CA B:LYS129 4.2 15.7 1.0
C B:GLY127 4.3 16.5 1.0
CB B:LYS129 4.3 18.6 1.0
N B:LEU128 4.6 16.9 1.0
CA B:LEU128 4.7 16.2 1.0
O B:HOH647 4.7 19.5 1.0
CA B:GLY127 4.9 16.3 1.0
O B:HOH699 4.9 21.3 1.0

Chlorine binding site 7 out of 12 in 7jhw

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Chlorine binding site 7 out of 12 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl420

b:58.9
occ:1.00
 O B:LYS37 3.5 21.2 1.0
O B:HOH970 3.7 29.9 1.0
C B:LYS37 3.7 21.1 1.0
O B:GLN36 3.8 19.1 1.0
O B:DMS405 3.9 49.2 1.0
CA B:LYS37 4.0 19.6 1.0
O B:HOH659 4.1 43.3 1.0
N B:PRO39 4.1 18.6 1.0
N B:ASP38 4.2 18.1 1.0
C B:ASP38 4.4 18.3 1.0
CA B:PRO39 4.4 17.7 1.0
CD B:PRO39 4.4 20.5 1.0
O B:HOH1032 4.5 38.1 1.0
CG B:GLN42 4.5 13.0 1.0
C B:GLN36 4.6 19.2 1.0
CB B:PRO39 4.6 18.3 1.0
O B:ASP38 4.7 14.8 1.0
N B:LYS37 4.7 18.7 1.0
CA B:ASP38 4.8 17.3 1.0

Chlorine binding site 8 out of 12 in 7jhw

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Chlorine binding site 8 out of 12 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl421

b:59.3
occ:1.00
 OE2 B:GLU11 3.2 25.9 0.5
CD1 B:TYR8 4.2 15.6 1.0
CG B:TYR8 4.2 13.2 1.0
CD B:GLU11 4.3 21.3 0.5
CE1 B:TYR8 4.3 15.0 1.0
O B:HOH599 4.3 21.5 1.0
CD2 B:TYR8 4.4 13.7 1.0
O B:HOH619 4.4 35.2 1.0
CZ B:TYR8 4.5 14.4 1.0
CE2 B:TYR8 4.5 13.8 1.0
O B:GLY10 4.5 16.7 1.0
OE1 B:GLU11 4.7 23.7 0.5
O A:HOH729 4.7 32.7 1.0
CB B:TYR8 4.8 13.8 1.0
O B:HOH530 4.9 47.9 1.0

Chlorine binding site 9 out of 12 in 7jhw

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Chlorine binding site 9 out of 12 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl422

b:68.8
occ:1.00
 O B:LYS219 3.7 16.8 1.0
C B:GLU220 3.9 16.4 1.0
N B:GLY221 3.9 15.2 1.0
O B:HOH707 4.0 42.0 1.0
C B:LYS219 4.1 15.4 1.0
O B:HOH703 4.1 45.5 1.0
O B:ASP218 4.1 18.0 1.0
O B:GLU220 4.2 18.2 1.0
N B:GLU220 4.3 15.4 1.0
CA B:GLY221 4.3 18.4 1.0
CA B:GLU220 4.3 15.5 1.0
C B:ASP218 4.9 16.6 1.0
O B:LEU217 5.0 16.4 1.0

Chlorine binding site 10 out of 12 in 7jhw

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Chlorine binding site 10 out of 12 in the The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2- ({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl423

b:47.4
occ:1.00
 O B:HOH775 2.9 41.1 1.0
O B:HOH800 3.0 15.6 1.0
CD2 B:PHE9 3.6 13.9 1.0
CE2 B:TYR315 4.0 15.0 1.0
CE2 B:PHE9 4.1 13.8 1.0
O B:HOH1020 4.3 24.6 1.0
CD2 B:TYR315 4.4 11.5 1.0
NE2 B:GLN312 4.7 10.5 1.0
CG B:PHE9 4.7 12.5 1.0
CZ B:TYR315 4.8 14.4 1.0
O B:HOH760 4.8 26.7 1.0
CB B:PHE9 5.0 11.6 1.0
O B:HOH565 5.0 27.6 1.0

Reference:

E.Hilario, L.J.Mueller, M.F.Dunn. The Internal Aldimine Crystal Structure of Salmonella Typhimurium Tryptophan Synthase Mutant Beta-S377A in Complex with Inhibitor 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) at the Alpha-Site and Cesium Ion at the Metal Coordination Site. To Be Published.
Page generated: Mon Jul 29 23:07:06 2024

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